N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H22ClN5OS2 — CID 135419087

About N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419087) has the molecular formula C25H22ClN5OS2 and a molecular weight of 508.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135419087
• Molecular Formula: C25H22ClN5OS2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.10
• IUPAC Name: N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)n2nc(SCc3cccc(C)c3)nc2N1
• InChI: InChI=1S/C25H22ClN5OS2/c1-15-5-3-6-17(13-15)14-34-25-29-24-27-16(2)21(22(31(24)30-25)20-7-4-12-33-20)23(32)28-19-10-8-18(26)9-11-19/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30)
• InChIKey: NYMYVFXOMZLIKL-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419087) is N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccs2)n2nc(SCc3cccc(C)c3)nc2N1.

What is the InChIKey of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is NYMYVFXOMZLIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5OS2/c1-15-5-3-6-17(13-15)14-34-25-29-24-27-16(2)21(22(31(24)30-25)20-7-4-12-33-20)23(32)28-19-10-8-18(26)9-11-19/h3-13,22H,14H2,1-2H3,(H,28,32)(H,27,29,30).

What are the key properties of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 508.07 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).